Dr. Haiying He recently published a paper in the International Journal of Applied Glass Science in collaboration with Dr. Peter Zapol (Argonne National Laboratory), Dr. Kideok D. Kwon (Kangwon National University), and Dr. Louise J. Criscenti (Sandia National Laboratories).

The paper reports the simulated structure of sodium borosilicate glass using classical molecular dynamics and calculated reaction barriers for hydrolysis reactions on the glass surface using density functional theory. These results provide useful information about the dissolution processes of borosilicate glasses, and shed light on mechanisms of degradation of nuclear waste forms. Dr. He’s contribution was calculation of reaction barriers under different pH conditions using the first-principles approach.